2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

C18H16ClN5O3S — CID 5275178

IUPAC2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16ClN5O3S/c1-11-7-8-15(13(19)9-11)23-12(2)21-22-18(23)28-10-17(25)20-14-5-3-4-6-16(14)24(26)27/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyOGMBTHTWWMHOCR-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.18
Rot. Bonds6

About 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide

2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 5275178) has the molecular formula C18H16ClN5O3S and a molecular weight of 417.88 g/mol. Its IUPAC name is 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID5275178
Molecular FormulaC18H16ClN5O3S
Molecular Weight417.88 g/mol
Exact Mass417.07
IUPAC Name2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C18H16ClN5O3S/c1-11-7-8-15(13(19)9-11)23-12(2)21-22-18(23)28-10-17(25)20-14-5-3-4-6-16(14)24(26)27/h3-9H,10H2,1-2H3,(H,20,25)
InChIKeyOGMBTHTWWMHOCR-UHFFFAOYSA-N
XLogP4.18
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 5275178) is 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is OGMBTHTWWMHOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3S/c1-11-7-8-15(13(19)9-11)23-12(2)21-22-18(23)28-10-17(25)20-14-5-3-4-6-16(14)24(26)27/h3-9H,10H2,1-2H3,(H,20,25).
What are the key properties of 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 417.88 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).